
  Mrv0541 10101211182D          

 75 76  0  0  0  0            999 V2000
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    2.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    4.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750    7.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006    3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006    3.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    4.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  6  0  0  0
 13  2  1  6  0  0  0
 14  3  1  4  0  0  0
 15  4  1  4  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  1  0  0  0
 20 11  1  1  0  0  0
 21  9  1  0  0  0  0
 24 19  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32 13  1  0  0  0  0
 33 16  1  0  0  0  0
 34 23  1  0  0  0  0
 16 35  1  1  0  0  0
 36 13  1  0  0  0  0
 36 29  2  0  0  0  0
 37 12  1  0  0  0  0
 31 37  1  1  0  0  0
 38 14  2  0  0  0  0
 22 38  1  6  0  0  0
 39 15  2  0  0  0  0
 23 39  1  6  0  0  0
 18 40  1  6  0  0  0
 40 28  2  0  0  0  0
 17 41  1  6  0  0  0
 41 30  2  0  0  0  0
 42 10  1  0  0  0  0
 43 11  1  0  0  0  0
 44 14  1  0  0  0  0
 45 15  1  0  0  0  0
 46 21  2  0  0  0  0
 47 21  1  0  0  0  0
 24 48  1  6  0  0  0
 25 49  1  1  0  0  0
 26 50  1  1  0  0  0
 28 51  1  4  0  0  0
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 30 53  1  4  0  0  0
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 27 60  1  6  0  0  0
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 23 69  1  1  0  0  0
 24 70  1  1  0  0  0
 25 71  1  6  0  0  0
 26 72  1  6  0  0  0
 27 73  1  1  0  0  0
 31 74  1  6  0  0  0
 34 75  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB003536

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CCC[C@@]([H])(N=C(O)[C@@]([H])(CCC(O)=O)N=C(O)[C@]([H])(C)N[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])N=C(C)O)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H57N7O19/c1-12(28(51)40-18(8-9-21(46)47)30(53)41-17(7-5-6-16(35)33(56)57)29(52)36-13(2)32(54)55)37-31-22(38-14(3)44)26(50)27(20(11-43)58-31)60-34-23(39-15(4)45)25(49)24(48)19(10-42)59-34/h12-13,16-20,22-27,31,34,37,42-43,48-50H,5-11,35H2,1-4H3,(H,36,52)(H,38,44)(H,39,45)(H,40,51)(H,41,53)(H,46,47)(H,54,55)(H,56,57)/t12-,13+,16-,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,31+,34-/m0/s1

> <INCHI_KEY>
MKQQKXDNMLOSJC-YFCMHDTQSA-N

> <FORMULA>
C34H57N7O19

> <MOLECULAR_WEIGHT>
867.8519

> <EXACT_MASS>
867.370922677

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
84.2819012972601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-2-amino-6-{[(2R)-4-carboxy-2-{[(2S)-2-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]amino}-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}-6-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}hexanoic acid

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-3.213647257666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7884087706507876

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3054752466273847

> <JCHEM_POLAR_SURFACE_AREA>
441.7400000000001

> <JCHEM_REFRACTIVITY>
195.98310000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-2-amino-6-{[(2R)-4-carboxy-2-{[(2S)-2-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]amino}-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}-6-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
